(4S,5R)-4,5-bis(prop-2-enyl)oxan-2-one

C11H16O2 — CID 164666540

IUPAC(4S,5R)-4,5-bis(prop-2-enyl)oxan-2-one
SMILESC=CC[C@H]1COC(=O)C[C@@H]1CC=C
InChIInChI=1S/C11H16O2/c1-3-5-9-7-11(12)13-8-10(9)6-4-2/h3-4,9-10H,1-2,5-8H2/t9-,10-/m0/s1
InChIKeyLLVARHBBXUYPFY-UWVGGRQHSA-N
MW180.25 g/mol
LogP2.32
Rot. Bonds4

About (4S,5R)-4,5-bis(prop-2-enyl)oxan-2-one

(4S,5R)-4,5-bis(prop-2-enyl)oxan-2-one (PubChem CID 164666540) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (4S,5R)-4,5-bis(prop-2-enyl)oxan-2-one.

Molecular Properties

Compound Name(4S,5R)-4,5-bis(prop-2-enyl)oxan-2-one
PubChem CID164666540
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(4S,5R)-4,5-bis(prop-2-enyl)oxan-2-one
SMILESC=CC[C@H]1COC(=O)C[C@@H]1CC=C
InChIInChI=1S/C11H16O2/c1-3-5-9-7-11(12)13-8-10(9)6-4-2/h3-4,9-10H,1-2,5-8H2/t9-,10-/m0/s1
InChIKeyLLVARHBBXUYPFY-UWVGGRQHSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(Prop-2-en-1-yl)oxane-2,6-dione
CID 15548830
Butyl (3S)-3-methyl-7-octenoate
CID 46910864
(4aS,7aR)-4,4a,7,7a-tetrahydro-1H-cyclopenta[c]pyran-3-one
CID 10374523
Ethyl 3-ethenylhexanoate
CID 10080811
tetrahydro-3-(2-propenyl)-2H-pyran-2-one
CID 11263532
2-Allyl-hexanoic acid ethyl ester
CID 24978297
4-Vinyl-caprolactone
CID 53776942
cis-Pent-2-enyl-pentanolide
CID 67243802
Methyl 3-ethenylhexanoate
CID 86203534
(R)-4-vinyltetrahydro-2H-pyran-2-one
CID 101412797
(3S)-3-methyl-3-prop-2-enyloxan-2-one
CID 121263050
2H-Pyran-2-one, 4-ethenyltetrahydro-
CID 543133

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-bis(prop-2-enyl)oxan-2-one?
The IUPAC name of (4S,5R)-4,5-bis(prop-2-enyl)oxan-2-one (CID 164666540) is (4S,5R)-4,5-bis(prop-2-enyl)oxan-2-one.
What is the SMILES notation for (4S,5R)-4,5-bis(prop-2-enyl)oxan-2-one?
The canonical SMILES for (4S,5R)-4,5-bis(prop-2-enyl)oxan-2-one is C=CC[C@H]1COC(=O)C[C@@H]1CC=C.
What is the InChIKey of (4S,5R)-4,5-bis(prop-2-enyl)oxan-2-one?
The InChIKey is LLVARHBBXUYPFY-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H16O2/c1-3-5-9-7-11(12)13-8-10(9)6-4-2/h3-4,9-10H,1-2,5-8H2/t9-,10-/m0/s1.
What are the key properties of (4S,5R)-4,5-bis(prop-2-enyl)oxan-2-one?
(4S,5R)-4,5-bis(prop-2-enyl)oxan-2-one has a molecular weight of 180.25 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-bis(prop-2-enyl)oxan-2-one is sourced from PubChem (CID 164666540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).